2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile

C18H26ClN3O — CID 112540314

IUPAC2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
SMILESCCCOc1ccc(C(C#N)N2CCN(CC)CC2C)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-4-10-23-18-7-6-15(11-16(18)19)17(12-20)22-9-8-21(5-2)13-14(22)3/h6-7,11,14,17H,4-5,8-10,13H2,1-3H3
InChIKeyPBHDZQFDLKAPOO-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.72
Rot. Bonds6

About 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile

2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540314) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
PubChem CID112540314
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
SMILESCCCOc1ccc(C(C#N)N2CCN(CC)CC2C)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-4-10-23-18-7-6-15(11-16(18)19)17(12-20)22-9-8-21(5-2)13-14(22)3/h6-7,11,14,17H,4-5,8-10,13H2,1-3H3
InChIKeyPBHDZQFDLKAPOO-UHFFFAOYSA-N
XLogP3.72
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112539251
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
2-(3-chloro-4-ethoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)ethanamine
CID 83979851
2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 112539830
2-(4-ethyl-2-methylpiperazin-1-yl)-2-pyridin-4-ylacetonitrile
CID 112540480
2-(3-chloro-4-ethoxyphenyl)-2-(2-methyl-4-propylpiperazin-1-yl)ethanol
CID 112540365
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
2-(2,4-dimethylpiperazin-1-yl)-2-(4-methoxy-3-propoxyphenyl)ethanamine
CID 83979522
2-(2,4-dimethylpiperazin-1-yl)-2-(3-ethoxy-4-propoxyphenyl)ethanamine
CID 83979135

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile (CID 112540314) is 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile is CCCOc1ccc(C(C#N)N2CCN(CC)CC2C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The InChIKey is PBHDZQFDLKAPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-4-10-23-18-7-6-15(11-16(18)19)17(12-20)22-9-8-21(5-2)13-14(22)3/h6-7,11,14,17H,4-5,8-10,13H2,1-3H3.
What are the key properties of 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile has a molecular weight of 335.88 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).